REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 4tgf_1_A DATA FIRST_RESID 1 DATA SEQUENCE VVSHFNDcPD SHTQFcFHGT cRFLVQEDKP AcVcHSGYVG ARcEHADLLA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 4.054 4.120 -0.110 0.000 0.244 1 V C 0.000 176.027 176.094 -0.112 0.000 1.182 1 V CA 0.000 62.233 62.300 -0.112 0.000 1.235 1 V CB 0.000 31.779 31.823 -0.074 0.000 1.184 2 V N 0.031 119.871 119.914 -0.124 0.000 2.379 2 V HA 0.117 4.198 4.120 -0.065 0.000 0.243 2 V C 0.548 176.542 176.094 -0.166 0.000 1.035 2 V CA 1.896 64.135 62.300 -0.103 0.000 1.035 2 V CB 1.103 32.886 31.823 -0.067 0.000 0.673 2 V HN 0.033 8.145 8.190 -0.130 0.000 0.457 3 S N -3.261 112.251 115.700 -0.313 0.000 6.254 3 S HA -0.012 4.262 4.470 -0.326 0.000 0.122 3 S C -1.639 172.558 174.600 -0.671 0.000 1.439 3 S CA -0.124 57.779 58.200 -0.496 0.000 0.979 3 S CB 0.458 63.226 63.200 -0.721 0.000 1.764 3 S HN -0.568 7.557 8.310 -0.309 0.000 0.593 4 H N -0.786 117.631 119.070 -1.087 0.000 3.780 4 H HA 0.200 4.553 4.556 -0.339 0.000 0.266 4 H C -1.988 173.070 175.328 -0.450 0.000 1.144 4 H CA 0.096 55.784 56.048 -0.600 0.000 1.176 4 H CB 1.674 31.230 29.762 -0.343 0.000 1.690 4 H HN -0.059 7.014 8.280 -2.013 0.000 0.835 5 F N -3.175 116.860 119.950 0.142 0.000 2.539 5 F HA 0.471 5.090 4.527 0.153 0.000 0.328 5 F C -0.652 175.202 175.800 0.091 0.000 1.148 5 F CA -2.226 55.847 58.000 0.122 0.000 0.940 5 F CB 0.775 39.831 39.000 0.093 0.000 1.194 5 F HN -0.590 6.780 8.300 -1.550 0.000 0.438 6 N N 6.266 125.098 118.700 0.220 0.000 2.807 6 N HA -0.093 4.703 4.740 0.093 0.000 0.259 6 N C -0.307 175.276 175.510 0.122 0.000 1.149 6 N CA -0.454 52.668 53.050 0.120 0.000 1.042 6 N CB -0.990 37.525 38.487 0.046 0.000 1.367 6 N HN 0.304 8.827 8.380 0.239 0.000 0.516 7 D N -1.532 118.966 120.400 0.164 0.000 4.304 7 D HA -0.435 4.278 4.640 0.122 0.000 0.242 7 D C -0.999 175.354 176.300 0.089 0.000 0.625 7 D CA 2.571 56.636 54.000 0.109 0.000 0.997 7 D CB -0.484 40.347 40.800 0.052 0.000 0.459 7 D HN -0.287 8.184 8.370 0.224 0.033 0.378 8 c N -1.003 117.604 118.600 0.012 0.000 3.173 8 c HA 0.196 4.762 4.570 -0.006 0.000 0.310 8 c C -2.068 171.908 174.090 -0.191 0.000 1.306 8 c CA -3.009 53.289 56.329 -0.051 0.000 1.426 8 c CB 2.003 44.502 42.510 -0.018 0.000 1.800 8 c HN -0.005 8.221 8.230 -0.007 0.000 0.470 9 P HA 0.076 4.242 4.420 -0.423 0.000 0.281 9 P C -1.292 175.836 177.300 -0.287 0.000 1.274 9 P CA -0.517 62.316 63.100 -0.445 0.000 0.794 9 P CB 0.982 32.262 31.700 -0.699 0.000 1.201 10 D N -4.348 115.884 120.400 -0.279 0.000 2.389 10 D HA 0.005 4.562 4.640 -0.138 0.000 0.206 10 D C 1.088 177.284 176.300 -0.173 0.000 1.055 10 D CA 1.430 55.323 54.000 -0.178 0.000 0.856 10 D CB 0.445 41.161 40.800 -0.139 0.000 0.957 10 D HN 0.091 8.266 8.370 -0.325 0.000 0.509 11 S N -1.197 114.330 115.700 -0.288 0.000 2.398 11 S HA -0.117 4.301 4.470 -0.086 0.000 0.220 11 S C 0.301 174.884 174.600 -0.029 0.000 1.046 11 S CA 2.105 60.192 58.200 -0.189 0.000 0.953 11 S CB -0.161 62.888 63.200 -0.252 0.000 0.856 11 S HN -0.323 7.683 8.310 -0.439 0.041 0.506 12 H N 0.340 119.403 119.070 -0.011 0.000 2.842 12 H HA 0.207 4.835 4.556 0.120 0.000 0.312 12 H C -0.097 175.259 175.328 0.046 0.000 1.137 12 H CA -1.408 54.680 56.048 0.067 0.000 1.176 12 H CB -2.533 27.265 29.762 0.061 0.000 1.361 12 H HN 0.053 7.786 8.280 -0.912 0.000 0.557 13 T N -5.269 109.319 114.554 0.057 0.000 2.869 13 T HA -0.320 4.027 4.350 -0.005 0.000 0.270 13 T C 0.494 175.222 174.700 0.047 0.000 1.082 13 T CA 2.243 64.353 62.100 0.017 0.000 1.123 13 T CB 0.520 69.376 68.868 -0.020 0.000 0.856 13 T HN -0.681 7.440 8.240 0.019 0.131 0.499 14 Q N -0.873 118.976 119.800 0.081 0.000 2.454 14 Q HA 0.254 4.605 4.340 0.018 0.000 0.255 14 Q C -1.528 174.557 176.000 0.141 0.000 1.034 14 Q CA -1.211 54.617 55.803 0.040 0.000 0.736 14 Q CB -0.788 27.907 28.738 -0.072 0.000 1.210 14 Q HN -0.367 7.923 8.270 0.110 0.046 0.500 15 F N 4.522 124.460 119.950 -0.021 0.000 2.704 15 F HA 0.102 4.627 4.527 -0.004 0.000 0.304 15 F C -1.265 174.530 175.800 -0.008 0.000 1.094 15 F CA 0.239 58.238 58.000 -0.001 0.000 1.275 15 F CB 1.370 40.389 39.000 0.032 0.000 1.073 15 F HN 0.196 8.634 8.300 0.231 0.000 0.586 16 c N -1.902 116.724 118.600 0.044 0.000 3.113 16 c HA 0.274 4.844 4.570 -0.000 0.000 0.376 16 c C 0.146 174.247 174.090 0.018 0.000 1.077 16 c CA -0.887 55.458 56.329 0.027 0.000 1.253 16 c CB 2.322 44.880 42.510 0.079 0.000 1.637 16 c HN -0.760 7.458 8.230 0.054 0.045 0.535 17 F N 4.727 124.668 119.950 -0.014 0.000 2.005 17 F HA -0.311 4.214 4.527 -0.003 0.000 0.297 17 F C 0.460 176.231 175.800 -0.048 0.000 1.175 17 F CA 3.253 61.261 58.000 0.013 0.000 1.192 17 F CB 0.537 39.580 39.000 0.073 0.000 0.953 17 F HN 0.229 8.695 8.300 0.275 0.000 0.504 18 H N -0.298 118.801 119.070 0.047 0.000 2.680 18 H HA 0.056 4.462 4.556 -0.249 0.000 0.260 18 H C -1.263 173.972 175.328 -0.156 0.000 1.328 18 H CA -0.147 55.730 56.048 -0.286 0.000 1.269 18 H CB -0.833 28.352 29.762 -0.962 0.000 1.446 18 H HN -0.470 8.033 8.280 0.372 0.000 0.527 19 G N 3.455 112.258 108.800 0.005 0.000 2.030 19 G HA2 -0.071 4.060 3.960 0.168 0.000 0.309 19 G HA3 -0.071 3.895 3.960 0.068 0.034 0.309 19 G C -0.831 174.105 174.900 0.061 0.000 1.668 19 G CA 0.178 45.326 45.100 0.081 0.000 0.926 19 G HN -0.617 7.637 8.290 -0.060 0.000 0.652 20 T N 0.203 114.802 114.554 0.075 0.000 2.560 20 T HA -0.116 4.273 4.350 0.064 0.000 0.354 20 T C -0.628 174.098 174.700 0.043 0.000 1.051 20 T CA 0.326 62.462 62.100 0.060 0.000 1.032 20 T CB 0.336 69.238 68.868 0.057 0.000 1.057 20 T HN -0.396 7.899 8.240 0.093 0.000 0.529 21 c N -2.752 115.872 118.600 0.040 0.000 2.701 21 c HA 0.551 5.284 4.570 0.050 -0.134 0.336 21 c C -1.658 172.444 174.090 0.020 0.000 1.123 21 c CA -2.100 54.257 56.329 0.046 0.000 1.326 21 c CB 3.342 45.903 42.510 0.085 0.000 1.833 21 c HN -0.108 8.143 8.230 0.036 0.000 0.473 22 R N 2.149 122.646 120.500 -0.005 0.000 2.875 22 R HA 0.513 5.015 4.340 0.036 -0.140 0.251 22 R C -2.352 173.997 176.300 0.082 0.000 1.123 22 R CA -1.667 54.434 56.100 0.002 0.000 1.064 22 R CB 2.866 33.098 30.300 -0.113 0.000 1.205 22 R HN -0.317 7.942 8.270 -0.019 0.000 0.503 23 F N 0.892 120.815 119.950 -0.045 0.000 2.831 23 F HA 0.244 4.872 4.527 -0.087 -0.153 0.346 23 F C -1.770 174.048 175.800 0.029 0.000 1.224 23 F CA -1.217 56.762 58.000 -0.035 0.000 1.048 23 F CB 2.858 41.843 39.000 -0.025 0.000 1.339 23 F HN 0.087 8.494 8.300 0.178 0.000 0.514 24 L N 7.077 128.021 121.223 -0.464 0.000 2.704 24 L HA -0.019 4.295 4.340 -0.043 0.000 0.279 24 L C -0.167 176.490 176.870 -0.355 0.000 1.147 24 L CA 0.026 54.695 54.840 -0.285 0.000 0.994 24 L CB -1.485 40.406 42.059 -0.279 0.000 1.332 24 L HN 0.290 8.194 8.230 -0.543 0.000 0.471 25 V N 6.110 126.039 119.914 0.025 0.000 3.380 25 V HA -0.321 3.986 4.120 0.313 0.000 0.268 25 V C 0.823 176.946 176.094 0.048 0.000 1.168 25 V CA 2.273 64.680 62.300 0.178 0.000 1.156 25 V CB 0.519 32.512 31.823 0.284 0.000 0.785 25 V HN 0.099 8.385 8.190 0.160 0.000 0.487 26 Q N -1.412 118.368 119.800 -0.034 0.000 2.331 26 Q HA -0.142 4.165 4.340 -0.054 0.000 0.203 26 Q C 0.086 176.043 176.000 -0.070 0.000 0.944 26 Q CA 1.570 57.331 55.803 -0.071 0.000 0.892 26 Q CB 0.268 28.930 28.738 -0.126 0.000 0.983 26 Q HN 0.216 8.393 8.270 -0.042 0.068 0.482 27 E N -2.629 117.506 120.200 -0.108 0.000 3.067 27 E HA 0.147 4.457 4.350 -0.066 0.000 0.188 27 E C -2.207 174.294 176.600 -0.164 0.000 0.964 27 E CA -0.759 55.576 56.400 -0.107 0.000 1.286 27 E CB 1.200 30.837 29.700 -0.104 0.000 1.051 27 E HN -0.701 7.424 8.360 -0.151 0.145 0.465 28 D N -2.957 117.313 120.400 -0.217 0.000 3.514 28 D HA -0.378 3.881 4.640 -0.698 -0.038 0.213 28 D C -1.071 174.939 176.300 -0.482 0.000 1.118 28 D CA 1.271 55.070 54.000 -0.336 0.000 1.071 28 D CB -1.497 39.347 40.800 0.074 0.000 0.781 28 D HN -0.542 7.739 8.370 -0.148 0.000 0.384 29 K N 1.494 121.319 120.400 -0.960 0.000 2.729 29 K HA 0.394 4.537 4.320 -0.295 0.000 0.269 29 K C -2.881 173.391 176.600 -0.547 0.000 1.065 29 K CA -2.736 53.245 56.287 -0.510 0.000 1.000 29 K CB 2.948 35.263 32.500 -0.308 0.000 1.283 29 K HN -0.503 6.710 8.250 -1.728 0.000 0.491 30 P HA 0.427 4.964 4.420 -0.079 -0.164 0.275 30 P C -1.102 175.957 177.300 -0.402 0.000 1.227 30 P CA -0.661 62.241 63.100 -0.329 0.000 0.781 30 P CB 0.579 31.870 31.700 -0.682 0.000 0.906 31 A N 1.814 124.480 122.820 -0.256 0.000 2.530 31 A HA 0.307 4.676 4.320 0.081 0.000 0.288 31 A C -2.513 175.127 177.584 0.094 0.000 1.172 31 A CA -1.430 50.589 52.037 -0.030 0.000 0.733 31 A CB 2.581 21.555 19.000 -0.044 0.000 1.320 31 A HN 0.164 8.191 8.150 -0.204 0.000 0.419 32 c N -1.261 117.434 118.600 0.158 0.000 2.454 32 c HA 0.506 5.301 4.570 0.168 -0.124 0.336 32 c C -0.155 173.960 174.090 0.043 0.000 1.189 32 c CA -1.180 55.238 56.329 0.148 0.000 1.877 32 c CB 2.556 45.172 42.510 0.176 0.000 2.348 32 c HN 0.061 8.371 8.230 0.133 0.000 0.508 33 V N 4.689 124.609 119.914 0.010 0.000 2.380 33 V HA 0.180 4.261 4.120 -0.064 0.000 0.272 33 V C -1.805 174.219 176.094 -0.116 0.000 1.011 33 V CA -0.605 61.651 62.300 -0.073 0.000 0.826 33 V CB 1.493 33.245 31.823 -0.118 0.000 1.040 33 V HN 0.897 9.029 8.190 0.035 0.079 0.441 34 c N 5.951 124.520 118.600 -0.053 0.000 2.527 34 c HA 0.015 4.623 4.570 0.063 0.000 0.396 34 c C 0.336 174.407 174.090 -0.031 0.000 1.289 34 c CA -0.238 56.101 56.329 0.017 0.000 2.047 34 c CB -0.360 42.204 42.510 0.091 0.000 2.568 34 c HN 0.360 8.576 8.230 -0.024 0.000 0.573 35 H N 4.968 124.131 119.070 0.155 0.000 2.551 35 H HA 0.127 4.752 4.556 0.115 0.000 0.358 35 H C 0.265 175.713 175.328 0.200 0.000 1.151 35 H CA -0.262 55.891 56.048 0.174 0.000 1.374 35 H CB 1.718 31.609 29.762 0.214 0.000 1.473 35 H HN 0.427 8.917 8.280 0.350 0.000 0.574 36 S N 1.988 117.825 115.700 0.229 0.000 2.519 36 S HA -0.281 4.259 4.470 0.116 0.000 0.310 36 S C 0.441 175.114 174.600 0.122 0.000 1.201 36 S CA 1.967 60.252 58.200 0.141 0.000 1.179 36 S CB -0.913 62.343 63.200 0.092 0.000 1.104 36 S HN 0.407 8.844 8.310 0.211 0.000 0.527 37 G N 3.775 112.626 108.800 0.085 0.000 3.468 37 G HA2 -0.134 3.768 3.960 -0.098 0.000 0.219 37 G HA3 -0.134 3.734 3.960 -0.154 0.000 0.219 37 G C -2.010 172.726 174.900 -0.274 0.000 0.968 37 G CA 0.422 45.460 45.100 -0.103 0.000 0.851 37 G HN -0.057 8.305 8.290 0.120 0.000 0.524 38 Y N 0.942 121.289 120.300 0.078 0.000 2.496 38 Y HA 0.213 4.779 4.550 0.026 0.000 0.331 38 Y C -1.129 174.806 175.900 0.059 0.000 1.140 38 Y CA 0.211 58.348 58.100 0.062 0.000 1.166 38 Y CB 3.066 41.593 38.460 0.112 0.000 1.249 38 Y HN -0.662 7.809 8.280 0.318 0.000 0.479 39 V N -4.750 115.288 119.914 0.207 0.000 3.159 39 V HA 0.305 4.504 4.120 0.131 0.000 0.308 39 V C -1.532 174.646 176.094 0.140 0.000 1.190 39 V CA -2.207 60.179 62.300 0.144 0.000 1.037 39 V CB 3.827 35.710 31.823 0.099 0.000 1.060 39 V HN -0.105 8.221 8.190 0.228 0.000 0.437 40 G N -0.967 107.896 108.800 0.106 0.000 2.525 40 G HA2 -0.195 3.826 3.960 0.101 0.000 0.685 40 G HA3 -0.195 3.748 3.960 -0.029 0.000 0.685 40 G C -0.091 174.822 174.900 0.021 0.000 1.285 40 G CA -0.411 44.722 45.100 0.055 0.000 0.849 40 G HN -0.160 8.188 8.290 0.096 0.000 0.653 41 A N 2.038 124.858 122.820 -0.001 0.000 1.958 41 A HA -0.288 4.039 4.320 0.010 0.000 0.221 41 A C 0.657 178.238 177.584 -0.005 0.000 1.178 41 A CA 2.864 54.899 52.037 -0.003 0.000 0.642 41 A CB -0.300 18.690 19.000 -0.017 0.000 0.816 41 A HN 0.669 8.816 8.150 -0.004 0.000 0.453 42 R N -4.915 115.577 120.500 -0.014 0.000 2.633 42 R HA 0.175 4.527 4.340 0.021 0.000 0.348 42 R C -0.723 175.622 176.300 0.075 0.000 1.100 42 R CA -1.352 54.764 56.100 0.028 0.000 1.068 42 R CB -0.934 29.396 30.300 0.051 0.000 1.351 42 R HN -0.356 7.873 8.270 -0.050 0.010 0.575 43 c N -1.720 116.915 118.600 0.058 0.000 4.184 43 c HA -0.348 4.351 4.570 0.130 -0.052 0.295 43 c C 0.632 174.767 174.090 0.075 0.000 1.477 43 c CA 0.644 57.042 56.329 0.115 0.000 2.037 43 c CB -1.406 41.200 42.510 0.159 0.000 1.282 43 c HN 0.132 8.173 8.230 0.040 0.214 0.783 44 E N -0.292 119.849 120.200 -0.098 0.000 2.152 44 E HA -0.266 3.877 4.350 -0.346 0.000 0.192 44 E C -0.158 176.282 176.600 -0.267 0.000 0.983 44 E CA 1.909 58.108 56.400 -0.335 0.000 0.818 44 E CB 0.310 29.683 29.700 -0.545 0.000 0.758 44 E HN 0.132 8.377 8.360 -0.130 0.037 0.467 45 H N -1.130 117.911 119.070 -0.048 0.000 2.417 45 H HA 0.125 4.631 4.556 -0.083 0.000 0.325 45 H C -0.903 174.425 175.328 0.000 0.000 1.549 45 H CA -0.956 55.065 56.048 -0.045 0.000 1.476 45 H CB 1.756 31.498 29.762 -0.033 0.000 1.732 45 H HN -0.508 7.621 8.280 -0.218 0.020 0.695 46 A N -2.052 120.826 122.820 0.097 0.000 2.455 46 A HA 0.019 4.286 4.320 -0.088 0.000 0.300 46 A C -1.649 175.886 177.584 -0.082 0.000 1.040 46 A CA -0.959 51.041 52.037 -0.061 0.000 0.697 46 A CB 3.039 21.956 19.000 -0.139 0.000 1.265 46 A HN 0.200 8.409 8.150 0.097 0.000 0.407 47 D N 4.005 124.332 120.400 -0.123 0.000 2.357 47 D HA -0.021 4.586 4.640 -0.054 0.000 0.265 47 D C 0.341 176.583 176.300 -0.097 0.000 1.334 47 D CA 0.591 54.539 54.000 -0.086 0.000 0.984 47 D CB 0.062 40.816 40.800 -0.078 0.000 1.077 47 D HN -0.090 8.167 8.370 -0.188 0.000 0.514 48 L N 4.845 126.021 121.223 -0.078 0.000 2.184 48 L HA -0.393 3.903 4.340 -0.073 0.000 0.236 48 L C 0.647 177.476 176.870 -0.069 0.000 1.120 48 L CA 2.973 57.770 54.840 -0.071 0.000 0.844 48 L CB -0.233 41.791 42.059 -0.057 0.000 0.932 48 L HN 0.149 8.337 8.230 -0.071 0.000 0.450 49 L N -5.221 115.966 121.223 -0.060 0.000 2.738 49 L HA 0.155 4.464 4.340 -0.052 0.000 0.178 49 L C -0.563 176.272 176.870 -0.058 0.000 1.281 49 L CA 0.294 55.103 54.840 -0.052 0.000 0.864 49 L CB 1.200 43.237 42.059 -0.037 0.000 1.224 49 L HN 0.081 8.281 8.230 -0.055 -0.003 0.520 50 A N 0.000 122.792 122.820 -0.047 0.000 0.000 50 A HA 0.000 4.284 4.320 -0.060 0.000 0.000 50 A CA 0.000 52.011 52.037 -0.043 0.000 0.000 50 A CB 0.000 18.983 19.000 -0.028 0.000 0.000 50 A HN 0.000 8.126 8.150 -0.040 0.000 0.000